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GLASS

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GPCR

Name	Sphingosine 1-phosphate receptor 1
Species	Homo sapiens (Human)
Gene	S1PR1
Synonym	Sphingosine 1-phosphate receptor Edg-1 S1P1 receptor S1P1 S1P receptor Edg-1 S1P receptor 1 CD363 EDG1 (Edg1) endothelial differentiation G protein-coupled receptor 1 Endothelial differentiation G-protein coupled receptor 1 [ Show all ]
Disease	Immune disorder Macular degeneration Hepatocellular carcinoma; Multiple scierosis Multiple scierosis Primary progressive multiple sclerosis Cutaneous lupus erythematosus Psoriasis Cardiovascular disorder Cancer Autoimmune diabetes Advanced non-small cell lung cancer Acne vulgaris Rheumatoid arthritis Inflammatory disease [ Show all ]
Length	382
Amino acid sequence	MGPTSVPLVKAHRSSVSDYVNYDIIVRHYNYTGKLNISADKENSIKLTSVVFILICCFIILENIFVLLTIWKTKKFHRPMYYFIGNLALSDLLAGVAYTANLLLSGATTYKLTPAQWFLREGSMFVALSASVFSLLAIAIERYITMLKMKLHNGSNNFRLFLLISACWVISLILGGLPIMGWNCISALSSCSTVLPLYHKHYILFCTTVFTLLLLSIVILYCRIYSLVRTRSRRLTFRKNISKASRSSEKSLALLKTVIIVLSVFIACWAPLFILLLLDVGCKVKTCDILFRAEYFLVLAVLNSGTNPIIYTLTNKEMRRAFIRIMSCCKCPSGDSAGKFKRPIIAGMEFSRSKSDNSSHPQKDEGDNPETIMSSGNVNSSS
UniProt	P21453
Protein Data Bank	3v2w
GPCR-HGmod model	P21453
3D structure model	This structure is from PDB ID 3v2w.
BioLiP	BL0214678
Therapeutic Target Database	T13852
ChEMBL	CHEMBL4333
IUPHAR	275
DrugBank	N/A

Ligand

Name	MLS000041320
Molecular formula	C22H23N5
IUPAC name	4-(4-benzylpiperazin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole
Molecular weight	357.461
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	3.9
Synonyms	4-(4-benzylpiperazino)-7-methyl-5H-pyrimid[5,4-b]indole CHEMBL1312087 STL343986 846025-81-8 MCULE-7155499276 BDBM36935 regid862844 7-methyl-4-[4-(phenylmethyl)-1-piperazinyl]-5H-pyrimido[5,4-b]indole cid_664077 ZINC59837384 AC1LDAVG 4-(4-benzylpiperazin-1-yl)-7-methyl-5H-pyrimido[5,4-b]indole SMR000044826 7-methyl-4-[4-(phenylmethyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole HMS2469E05 AKOS022128872 MolPort-002-613-773 [ Show all ]
Inchi Key	DELDQGNRAOOFAU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C22H23N5/c1-16-7-8-18-19(13-16)25-21-20(18)23-15-24-22(21)27-11-9-26(10-12-27)14-17-5-3-2-4-6-17/h2-8,13,15,25H,9-12,14H2,1H3
PubChem CID	664077
ChEMBL	CHEMBL1312087
IUPHAR	N/A
BindingDB	36935
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
EC50	3273.0 nM	N/A	BindingDB
EC50	3646.0 nM	N/A	BindingDB
EC50	7720.0 nM	N/A	BindingDB

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